4-(2,2-difluoroethoxy)-N-propyl-1-(1,3-thiazol-5-yl)butan-2-amine

C12H20F2N2OS — CID 103149976

IUPAC4-(2,2-difluoroethoxy)-N-propyl-1-(1,3-thiazol-5-yl)butan-2-amine
SMILESCCCNC(CCOCC(F)F)Cc1cncs1
InChIInChI=1S/C12H20F2N2OS/c1-2-4-16-10(3-5-17-8-12(13)14)6-11-7-15-9-18-11/h7,9-10,12,16H,2-6,8H2,1H3
InChIKeyWASKLKUYTNQTFQ-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.73
Rot. Bonds10

About 4-(2,2-difluoroethoxy)-N-propyl-1-(1,3-thiazol-5-yl)butan-2-amine

4-(2,2-difluoroethoxy)-N-propyl-1-(1,3-thiazol-5-yl)butan-2-amine (PubChem CID 103149976) has the molecular formula C12H20F2N2OS and a molecular weight of 278.37 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-N-propyl-1-(1,3-thiazol-5-yl)butan-2-amine.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-N-propyl-1-(1,3-thiazol-5-yl)butan-2-amine
PubChem CID103149976
Molecular FormulaC12H20F2N2OS
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name4-(2,2-difluoroethoxy)-N-propyl-1-(1,3-thiazol-5-yl)butan-2-amine
SMILESCCCNC(CCOCC(F)F)Cc1cncs1
InChIInChI=1S/C12H20F2N2OS/c1-2-4-16-10(3-5-17-8-12(13)14)6-11-7-15-9-18-11/h7,9-10,12,16H,2-6,8H2,1H3
InChIKeyWASKLKUYTNQTFQ-UHFFFAOYSA-N
XLogP2.73
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-N-propyl-1-(1,3-thiazol-5-yl)butan-2-amine?
The IUPAC name of 4-(2,2-difluoroethoxy)-N-propyl-1-(1,3-thiazol-5-yl)butan-2-amine (CID 103149976) is 4-(2,2-difluoroethoxy)-N-propyl-1-(1,3-thiazol-5-yl)butan-2-amine.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-N-propyl-1-(1,3-thiazol-5-yl)butan-2-amine?
The canonical SMILES for 4-(2,2-difluoroethoxy)-N-propyl-1-(1,3-thiazol-5-yl)butan-2-amine is CCCNC(CCOCC(F)F)Cc1cncs1.
What is the InChIKey of 4-(2,2-difluoroethoxy)-N-propyl-1-(1,3-thiazol-5-yl)butan-2-amine?
The InChIKey is WASKLKUYTNQTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2OS/c1-2-4-16-10(3-5-17-8-12(13)14)6-11-7-15-9-18-11/h7,9-10,12,16H,2-6,8H2,1H3.
What are the key properties of 4-(2,2-difluoroethoxy)-N-propyl-1-(1,3-thiazol-5-yl)butan-2-amine?
4-(2,2-difluoroethoxy)-N-propyl-1-(1,3-thiazol-5-yl)butan-2-amine has a molecular weight of 278.37 g/mol, XLogP of 2.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-N-propyl-1-(1,3-thiazol-5-yl)butan-2-amine is sourced from PubChem (CID 103149976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).